(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(2R,3S,5R)-2-ethoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
PubChem CID: 134143015
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| Compound Synonyms | CHEMBL3913105 |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 917.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3R,5R,7R,8R,9R,10S,13S,17S)-17-[(2R,3S,5R)-2-ethoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C32H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LYLVEWXHFLDBNU-YSGDIKDGSA-N |
| Fcsp3 | 0.875 |
| Logs | -5.473 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.59 |
| Compound Name | (3R,5R,7R,8R,9R,10S,13S,17S)-17-[(2R,3S,5R)-2-ethoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 500.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.015136800000001 |
| Inchi | InChI=1S/C32H52O4/c1-9-35-28-21(17-20(36-28)16-19(2)3)22-10-11-23-30(22,6)14-12-24-31(7)15-13-26(33)29(4,5)25(31)18-27(34)32(23,24)8/h11,16,20-22,24-28,33-34H,9-10,12-15,17-18H2,1-8H3/t20-,21-,22-,24+,25-,26+,27+,28+,30-,31+,32-/m0/s1 |
| Smiles | CCO[C@H]1[C@@H](C[C@@H](O1)C=C(C)C)[C@@H]2CC=C3[C@]2(CC[C@H]4[C@]3([C@@H](C[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients